2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

C13H15N3OS — CID 64610329

IUPAC2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(N)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3OS/c1-9-2-4-10(5-3-9)11(14)8-18-13-15-7-6-12(17)16-13/h2-7,11H,8,14H2,1H3,(H,15,16,17)
InChIKeySXRVNQGNRRDHQG-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64610329) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64610329
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(N)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3OS/c1-9-2-4-10(5-3-9)11(14)8-18-13-15-7-6-12(17)16-13/h2-7,11H,8,14H2,1H3,(H,15,16,17)
InChIKeySXRVNQGNRRDHQG-UHFFFAOYSA-N
XLogP1.87
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (CID 64610329) is 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(N)CSc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SXRVNQGNRRDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-2-4-10(5-3-9)11(14)8-18-13-15-7-6-12(17)16-13/h2-7,11H,8,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64610329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).